2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride

C16H20BrCl2N3OS — CID 119580085

IUPAC2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCC1CN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)CCN1.Cl.Cl
InChIInChI=1S/C16H18BrN3OS.2ClH/c1-11-9-20(6-5-18-11)15(21)8-14-10-22-16(19-14)12-3-2-4-13(17)7-12;;/h2-4,7,10-11,18H,5-6,8-9H2,1H3;2*1H
InChIKeyGGUGFZUHVAGDNP-UHFFFAOYSA-N
MW453.23 g/mol
LogP3.78
Rot. Bonds3

About 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride

2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride (PubChem CID 119580085) has the molecular formula C16H20BrCl2N3OS and a molecular weight of 453.23 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
PubChem CID119580085
Molecular FormulaC16H20BrCl2N3OS
Molecular Weight453.23 g/mol
Exact Mass450.99
IUPAC Name2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCC1CN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)CCN1.Cl.Cl
InChIInChI=1S/C16H18BrN3OS.2ClH/c1-11-9-20(6-5-18-11)15(21)8-14-10-22-16(19-14)12-3-2-4-13(17)7-12;;/h2-4,7,10-11,18H,5-6,8-9H2,1H3;2*1H
InChIKeyGGUGFZUHVAGDNP-UHFFFAOYSA-N
XLogP3.78
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.23
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119580568
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119580120
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119492797
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119580121
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563341
1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55567637
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 78824502
2-(2-phenyl-1,3-thiazol-4-yl)-1-piperazin-1-ylethanone
CID 39286705
tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate
CID 55971768
(3-methylpiperazin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119580533
3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride (CID 119580085) is 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride is CC1CN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)CCN1.Cl.Cl.
What is the InChIKey of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride?
The InChIKey is GGUGFZUHVAGDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3OS.2ClH/c1-11-9-20(6-5-18-11)15(21)8-14-10-22-16(19-14)12-3-2-4-13(17)7-12;;/h2-4,7,10-11,18H,5-6,8-9H2,1H3;2*1H.
What are the key properties of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride?
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride has a molecular weight of 453.23 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119580085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).